5-(3-methylbutoxymethyl)furan-2-carboxylic acid

C11H16O4 — CID 4739201

IUPAC5-(3-methylbutoxymethyl)furan-2-carboxylic acid
SMILESCC(C)CCOCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H16O4/c1-8(2)5-6-14-7-9-3-4-10(15-9)11(12)13/h3-4,8H,5-7H2,1-2H3,(H,12,13)
InChIKeyCJNPNZABNZHGHJ-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.54
Rot. Bonds6

About 5-(3-methylbutoxymethyl)furan-2-carboxylic acid

5-(3-methylbutoxymethyl)furan-2-carboxylic acid (PubChem CID 4739201) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-(3-methylbutoxymethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbutoxymethyl)furan-2-carboxylic acid
PubChem CID4739201
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name5-(3-methylbutoxymethyl)furan-2-carboxylic acid
SMILESCC(C)CCOCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H16O4/c1-8(2)5-6-14-7-9-3-4-10(15-9)11(12)13/h3-4,8H,5-7H2,1-2H3,(H,12,13)
InChIKeyCJNPNZABNZHGHJ-UHFFFAOYSA-N
XLogP2.54
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid
CID 112586962
5-(2-carboxypropanoyloxymethyl)furan-2-carboxylic acid
CID 165389443
N-[[5-(3-methylbutoxymethyl)furan-2-yl]methyl]propan-2-amine
CID 62444595
5-(1,1,1-trifluoropropan-2-yloxymethyl)furan-2-carboxylic acid
CID 66275403
5-[[4-[(2S)-butan-2-yl]phenoxy]methyl]furan-2-carboxylic acid
CID 725859
5-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 55004839
5-(2-methylbutan-2-yloxymethyl)furan-2-carboxylic acid
CID 43126906
5-[(2-fluorophenyl)methoxymethyl]furan-2-carboxylic acid
CID 63933619
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
1-(3-methylbutoxymethyl)-4-(propoxymethyl)benzene
CID 118041316

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutoxymethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(3-methylbutoxymethyl)furan-2-carboxylic acid (CID 4739201) is 5-(3-methylbutoxymethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-methylbutoxymethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-methylbutoxymethyl)furan-2-carboxylic acid is CC(C)CCOCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(3-methylbutoxymethyl)furan-2-carboxylic acid?
The InChIKey is CJNPNZABNZHGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(2)5-6-14-7-9-3-4-10(15-9)11(12)13/h3-4,8H,5-7H2,1-2H3,(H,12,13).
What are the key properties of 5-(3-methylbutoxymethyl)furan-2-carboxylic acid?
5-(3-methylbutoxymethyl)furan-2-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutoxymethyl)furan-2-carboxylic acid is sourced from PubChem (CID 4739201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).